IngredientID 16086

Frangulanine

C28H44N4O4

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16086
Core Entity Id: 21048
Source Entity Count: 1
Preferred Name: Frangulanine
Name En
Pubchem Id: 101967141
Smiles Canonical: CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC(C)C)C(C)C)N(C)C
Molecular Formula: C28H44N4O4
Molecular Weight: 500.6840
Inchikey: ULQXKOIGVXLOOC-CCEZHUSRSA-N
Inchi: InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14+
Isomeric Smiles: CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)/C=C/NC(=O)C(NC1=O)CC(C)C)C(C)C)N(C)C
Cas Id
Ob Score: 21.5283
Mol Logp: 3.1825
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 8
Drug Likeness: 0.5090
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Daechunine S2

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Daechunine S2

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Daechunine s2

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Daechunine s2

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Frangulanine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Frangulanine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Frangulanine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Frangulanine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

daechunine S2

Role

preferred

Source

TCMBank

Preferred

Yes

Name

偶数里;枳椇根

Role

TCM_name

Source

TCMBank

Preferred

Name

OU SHU LI;ZHI JU GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Glossy Buckthorn;ZHI JU GEN

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3S)-2-(Dimethylamino)-3-methyl-N-[(3S,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S)-2-(Dimethylamino)-3-methyl-N-[(3S,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S)-2-(dimethylamino)-N-[(2Z,6S,9S,10S)-6-isobutyl-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-methyl-pentanamide

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S)-2-(dimethylamino)-N-[(2Z,6S,9S,10S)-6-isobutyl-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-methyl-pentanamide

Role

alias

Source

HERB_v2

Preferred

Name

2-(Dimethylamino)-N-[7-isobutyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylpentanamide #

Role

alias

Source

HERB_v2

Preferred

Name

2-(Dimethylamino)-N-[7-isobutyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylpentanamide #

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NQYOG

Role

alias

Source

HERB_v2

Preferred

Name

AC1NQYOG

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:5166

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:5166

Role

alias

Source

itcmdb_public

Preferred

Name

Ceanothamine A

Role

alias

Source

itcmdb_public

Preferred

Name

Ceanothamine A

Role

alias

Source

HERB_v2

Preferred

Name

Daechuine S2

Role

alias

Source

HERB_v2

Preferred

Name

Daechuine S2

Role

alias

Source

itcmdb_public

Preferred

Name

Frangulanine

Role

alias

Source

HERB_v2

Preferred

Name

Frangulanine

Role

alias

Source

itcmdb_public

Preferred

Name

L-Leucinamide, N,N-dimethyl-L-isoleucyl-(3S)-3-hydroxy-L-leucyl-N-[2-(4-hydroxyphenyl)ethenyl]-, cyclic (2->3)-ether

Role

alias

Source

itcmdb_public

Preferred

Name

L-Leucinamide, N,N-dimethyl-L-isoleucyl-(3S)-3-hydroxy-L-leucyl-N-[2-(4-hydroxyphenyl)ethenyl]-, cyclic (2->3)-ether

Role

alias

Source

HERB_v2

Preferred

Name

Pentanamide, 2-(dimethylamino)-3-methyl-N-[3-(1-methylethyl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-, [3R-[3R*,4S*(2S*,3S*),7S*]]-

Role

alias

Source

HERB_v2

Preferred

Name

Pentanamide, 2-(dimethylamino)-3-methyl-N-[3-(1-methylethyl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-, [3R-[3R*,4S*(2S*,3S*),7S*]]-

Role

alias

Source

itcmdb_public

Preferred

Name

Q27106672

Role

alias

Source

itcmdb_public

Preferred

Name

Q27106672

Role

alias

Source

HERB_v2

Preferred

Name

ULQXKOIGVXLOOC-CCEZHUSRSA-N

Role

alias

Source

HERB_v2

Preferred

Name

ULQXKOIGVXLOOC-CCEZHUSRSA-N

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Daechunine S2偶数里;枳椇根OU SHU LI;ZHI JU GENGlossy Buckthorn;ZHI JU GEN(2S,3S)-2-(Dimethylamino)-3-methyl-N-[(3S,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide(2S,3S)-2-(dimethylamino)-N-[(2Z,6S,9S,10S)-6-isobutyl-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-methyl-pentanamide2-(Dimethylamino)-N-[7-isobutyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylpentanamide #AC1NQYOGCHEBI:5166Ceanothamine ADaechuine S2L-Leucinamide, N,N-dimethyl-L-isoleucyl-(3S)-3-hydroxy-L-leucyl-N-[2-(4-hydroxyphenyl)ethenyl]-, cyclic (2->3)-etherPentanamide, 2-(dimethylamino)-3-methyl-N-[3-(1-methylethyl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-, [3R-[3R*,4S*(2S*,3S*),7S*]]-Q27106672ULQXKOIGVXLOOC-CCEZHUSRSA-N

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN022555HBIN026729

Npass

NPC196119

Tcmid

349337937

Sym Map

SMIT23270

Pub Chem

10196714152815875370447

Tcmbank

TCMBANKIN054236TCMBANKIN060648

Etcm Ingredient

Frangulanine

Itcmdb Generated

ITX-INGREDIENT-406260FED182ITX-INGREDIENT-B857435DFEA7ITX-INGREDIENT-F3F13EA4E312

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14+InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14-/t19-,22-,23-,24-,25-/m0/s1

Mol Wt

500.6840000000003

Smiles

CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC(C)C)C(C)C)N(C)Cc1(\C([H])=C([H])/N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C([C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])=O)[C@]([H])(C([H])(C([H])([H])[H])C([ H])([H])[H])O2)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c2c([H])c1[H]

Mol Log P

3.182500000000002

Version

In Ch Ikey

ULQXKOIGVXLOOC-CCEZHUSRSA-NULQXKOIGVXLOOC-RJJCKBEYSA-N

Ob Score

21.528313

Suppress

Tcm Name

偶数里;枳椇根

Tcm Name2

OU SHU LI;ZHI JU GEN

Mol2 Path

/TCM_database/2003_3d_all/3133.mol2

Reference

6, 658, 660

Num Hdonors

Tcm Name En

Glossy Buckthorn;ZHI JU GEN

Drug Likeness

0.509

Num Hacceptors

Isomeric Smiles

CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)/C=C/NC(=O)C(NC1=O)CC(C)C)C(C)C)N(C)CCC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC(C)C)C(C)C)N(C)C

Canonical Smiles

CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC(C)C)C(C)C)N(C)C

Herb Alias Names

FrangulanineCeanothamine ADaechuine S2ULQXKOIGVXLOOC-CCEZHUSRSA-NPentanamide, 2-(dimethylamino)-3-methyl-N-[3-(1-methylethyl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-, [3R-[3R*,4S*(2S*,3S*),7S*]]-2-(Dimethylamino)-N-[7-isobutyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylpentanamide #L-Leucinamide, N,N-dimethyl-L-isoleucyl-(3S)-3-hydroxy-L-leucyl-N-[2-(4-hydroxyphenyl)ethenyl]-, cyclic (2->3)-ether

Molecular Weight

500.340

Molecular Weight

500.7 g/mol

Molecular Formula

C28H44N4O4

Molecular Formula

C28H44N4O4

Molecular Formula

C28H44N4O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.545

Quantitative Estimate Of Drug Likeness（Qed）

0.599